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ChemSpider 2D Image | 1-(2-Methoxyethoxy)-4-nitrobenzene | C9H11NO4

1-(2-Methoxyethoxy)-4-nitrobenzene

  • Molecular FormulaC9H11NO4
  • Average mass197.188 Da
  • Monoisotopic mass197.068802 Da
  • ChemSpider ID476792

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-(2-Methoxyethoxy)-4-nitrobenzene [ACD/IUPAC Name]
1-(2-Méthoxyéthoxy)-4-nitrobenzène [French] [ACD/IUPAC Name]
1-(2-Methoxyethoxy)-4-nitrobenzol [German] [ACD/IUPAC Name]
Benzene, 1-(2-methoxyethoxy)-4-nitro- [ACD/Index Name]
[22483-40-5]
1-(2-Methoxy-ethoxy)-4-nitro-benzene
224830-40-5 [RN]
22483-40-5 [RN]
4-Nitrophenyl-2-Methoxyethyl Ether
4-NITROPHENYL-2-METHOXYETHYLETHER
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC02030296 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-41586]
    • Safety:

      20/21/22 Novochemy [NC-41586]
      20/21/36/37/39 Novochemy [NC-41586]
      GHS07; GHS09 Novochemy [NC-41586]
      H332; H403 Novochemy [NC-41586]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-41586]
      R52/803 Novochemy [NC-41586]
      Warning Novochemy [NC-41586]
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 317.0±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 53.6±3.0 kJ/mol
Flash Point: 146.8±24.3 °C
Index of Refraction: 1.525
Molar Refractivity: 50.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 12.41
ACD/KOC (pH 5.5): 211.09
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.41
ACD/KOC (pH 7.4): 211.09
Polar Surface Area: 64 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 164.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000777  (Modified Grain method)
    Subcooled liquid VP: 0.0026 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  766
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1015.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-008  atm-m3/mole
   Group Method:   7.73E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.632E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -6.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1332
   Biowin2 (Non-Linear Model)     :   0.0299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5270  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5222  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2667
   Biowin6 (MITI Non-Linear Model):   0.0476
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1335
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.347 Pa (0.0026 mm Hg)
  Log Koa (Koawin est  ): 7.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65E-006 
       Octanol/air (Koa) model:  1.28E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000312 
       Mackay model           :  0.000692 
       Octanol/air (Koa) model:  0.00102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5328 E-12 cm3/molecule-sec
      Half-Life =     0.610 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.321 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000502 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.37
      Log Koc:  1.666 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.545 (BCF = 3.509)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.064E+004  hours   (443.2 days)
    Half-Life from Model Lake : 1.162E+005  hours   (4840 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.439           14.6         1000       
   Water     34.8            900          1000       
   Soil      64.7            1.8e+003     1000       
   Sediment  0.0947          8.1e+003     0          
     Persistence Time: 896 hr




                    

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